Computer Simulations of Poled Guest–Host Systems
Antoni C. Mitus, Grsegorz Pawlick, Ileana Rau and Francois Kajzar
We review the current state of computer modelling of the phenomenon of electric field poling of dipoles in an absence of polymer matrix and propose, step by step, a simple but complete approach to modelling of this process in a polymer matrix, using Monte Carlo off-lattice approach.We argue that the point-dipole approach commonly used in literature requires reformulation in terms of spatially extended dipoles. We show that a pure system of extended dipoles has a tendency towards aggregation of antiparallel dipoles. This system displays a maximum of the load parameter N ≺cos3 θ≻ as a function of number density N. We argue that a pre-poling history of the system plays an important role for the efficiency of poling.We include the polymer matrix into Monte Carlo modelling and present preliminary results indicating that the load parameter has a maximum as function of N, in agreement with experimental studies.